2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid

C16H10F2N2O4S — CID 46236616

IUPAC2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid
SMILESNC(=O)c1c(F)ccc(OCc2nc3cc(C(=O)O)ccc3s2)c1F
InChIInChI=1S/C16H10F2N2O4S/c17-8-2-3-10(14(18)13(8)15(19)21)24-6-12-20-9-5-7(16(22)23)1-4-11(9)25-12/h1-5H,6H2,(H2,19,21)(H,22,23)
InChIKeyZXZIYUKDUMKXGN-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.95
Rot. Bonds5

About 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid

2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid (PubChem CID 46236616) has the molecular formula C16H10F2N2O4S and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid
PubChem CID46236616
Molecular FormulaC16H10F2N2O4S
Molecular Weight364.33 g/mol
Exact Mass364.03
IUPAC Name2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid
SMILESNC(=O)c1c(F)ccc(OCc2nc3cc(C(=O)O)ccc3s2)c1F
InChIInChI=1S/C16H10F2N2O4S/c17-8-2-3-10(14(18)13(8)15(19)21)24-6-12-20-9-5-7(16(22)23)1-4-11(9)25-12/h1-5H,6H2,(H2,19,21)(H,22,23)
InChIKeyZXZIYUKDUMKXGN-UHFFFAOYSA-N
XLogP2.95
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid (CID 46236616) is 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid is NC(=O)c1c(F)ccc(OCc2nc3cc(C(=O)O)ccc3s2)c1F.
What is the InChIKey of 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is ZXZIYUKDUMKXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O4S/c17-8-2-3-10(14(18)13(8)15(19)21)24-6-12-20-9-5-7(16(22)23)1-4-11(9)25-12/h1-5H,6H2,(H2,19,21)(H,22,23).
What are the key properties of 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid?
2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 364.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 46236616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).